[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate

C22H21F4N3O8S — CID 11295985

IUPAC[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COS(=O)(=O)OCC(F)(F)F)O[C@@H]1F
InChIInChI=1S/C22H21F4N3O8S/c23-20-17(28-29-27)19(37-21(30)15-9-5-2-6-10-15)18(33-11-14-7-3-1-4-8-14)16(36-20)12-34-38(31,32)35-13-22(24,25)26/h1-10,16-20H,11-13H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyXYGPWNCSCKDUIV-OBKDMQGPSA-N
MW563.48 g/mol
LogP4.01
Rot. Bonds11

About [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate

[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate (PubChem CID 11295985) has the molecular formula C22H21F4N3O8S and a molecular weight of 563.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate
PubChem CID11295985
Molecular FormulaC22H21F4N3O8S
Molecular Weight563.48 g/mol
Exact Mass563.10
IUPAC Name[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COS(=O)(=O)OCC(F)(F)F)O[C@@H]1F
InChIInChI=1S/C22H21F4N3O8S/c23-20-17(28-29-27)19(37-21(30)15-9-5-2-6-10-15)18(33-11-14-7-3-1-4-8-14)16(36-20)12-34-38(31,32)35-13-22(24,25)26/h1-10,16-20H,11-13H2/t16-,17-,18+,19-,20+/m1/s1
InChIKeyXYGPWNCSCKDUIV-OBKDMQGPSA-N
XLogP4.01
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate (CID 11295985) is [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate is [N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COS(=O)(=O)OCC(F)(F)F)O[C@@H]1F.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate?
The InChIKey is XYGPWNCSCKDUIV-OBKDMQGPSA-N. The full InChI is InChI=1S/C22H21F4N3O8S/c23-20-17(28-29-27)19(37-21(30)15-9-5-2-6-10-15)18(33-11-14-7-3-1-4-8-14)16(36-20)12-34-38(31,32)35-13-22(24,25)26/h1-10,16-20H,11-13H2/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate?
[(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate has a molecular weight of 563.48 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3-azido-2-fluoro-5-phenylmethoxy-6-(2,2,2-trifluoroethoxysulfonyloxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 11295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).